4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 811169
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: C1(CN(CCN1C(=O)OCC=C)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O
• Canonical SMILES: C=CCOC(=O)N1CCN(CC1C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-2-13-31-24(30)26-12-11-25(14-21(26)22(27)28)23(29)32-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h2-10,20-21H,1,11-15H2,(H,27,28)
• InChIKey: SOJHALTUEUWPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• 别名: PIPERAZINE-1,2,4-TRICARBOXYLIC ACID 1-ALLYL ESTER 4-(9H-FLUOREN-9-YLMETHYL) ESTER

理论计算性质

• Acid pKa: 3.6595411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.498853
• LogD (pH = 7.4): 0.015416965
• Log P: 3.33674
• 摩尔折射率: 115.8328 cm^3
• 极化性: 45.98787 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%